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Crystal structure of 3-(adamantan-1-yl)-4-(4-chloro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Al-Wabli RI, El-Emam AA, Alroqi OS, Chidan Kumar CS, Fun HK - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative.The benzene ring is almost perpendic-ular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazole-thione ring.The crystal studied was an inversion twin with a 0.50 (3):0.50 (3) domain ratio.

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Affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riaydh 11451, Saudi Arabia.

ABSTRACT
The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendic-ular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazole-thione ring. In the crystal, N-H⋯S hydrogen-bonding inter-actions link the mol-ecules into chains extending along the c-axis direction. The crystal packing is further stabilized by weak C-H⋯π inter-actions that link adjacent chains into a two-dimensional structure in the bc plane. The crystal studied was an inversion twin with a 0.50 (3):0.50 (3) domain ratio.

No MeSH data available.


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The molecular structure of the title compound with atom labels and 50% probability displacement ellipsoids.
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Fap1: The molecular structure of the title compound with atom labels and 50% probability displacement ellipsoids.


Crystal structure of 3-(adamantan-1-yl)-4-(4-chloro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Al-Wabli RI, El-Emam AA, Alroqi OS, Chidan Kumar CS, Fun HK - Acta Crystallogr E Crystallogr Commun (2015)

The molecular structure of the title compound with atom labels and 50% probability displacement ellipsoids.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384613&req=5

Fap1: The molecular structure of the title compound with atom labels and 50% probability displacement ellipsoids.
Bottom Line: The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative.The benzene ring is almost perpendic-ular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazole-thione ring.The crystal studied was an inversion twin with a 0.50 (3):0.50 (3) domain ratio.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riaydh 11451, Saudi Arabia.

ABSTRACT
The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendic-ular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazole-thione ring. In the crystal, N-H⋯S hydrogen-bonding inter-actions link the mol-ecules into chains extending along the c-axis direction. The crystal packing is further stabilized by weak C-H⋯π inter-actions that link adjacent chains into a two-dimensional structure in the bc plane. The crystal studied was an inversion twin with a 0.50 (3):0.50 (3) domain ratio.

No MeSH data available.


Related in: MedlinePlus